methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate

C14H21NO3S — CID 55021558

IUPACmethyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate
SMILESCCC(N)C(SCC(=O)OC)c1ccccc1OC
InChIInChI=1S/C14H21NO3S/c1-4-11(15)14(19-9-13(16)18-3)10-7-5-6-8-12(10)17-2/h5-8,11,14H,4,9,15H2,1-3H3
InChIKeyOGHVLCXPGCYRBT-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.38
Rot. Bonds7

About methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate

methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate (PubChem CID 55021558) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate
PubChem CID55021558
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Namemethyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate
SMILESCCC(N)C(SCC(=O)OC)c1ccccc1OC
InChIInChI=1S/C14H21NO3S/c1-4-11(15)14(19-9-13(16)18-3)10-7-5-6-8-12(10)17-2/h5-8,11,14H,4,9,15H2,1-3H3
InChIKeyOGHVLCXPGCYRBT-UHFFFAOYSA-N
XLogP2.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate
CID 55019062
methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate
CID 55018705
4-amino-3-(2-methoxyphenyl)hexanoic acid
CID 66097523
1-(2-methoxyphenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
CID 79325944
1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene
CID 101140556
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate
CID 55014940
2-[amino-(2-methoxyphenyl)methyl]butanoic acid
CID 116945129
1-butan-2-ylsulfanyl-1-(2-methoxyphenyl)propan-2-amine
CID 55021945
methyl 2-[2-amino-1-(4-fluorophenyl)propyl]sulfanylacetate
CID 55014890
(2S,3S)-2-amino-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylpentanamide
CID 81387074
(2S,3S)-2-amino-N-[1-(2-methoxyphenyl)ethyl]-3-methylpentanamide
CID 61260006

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate (CID 55021558) is methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate is CCC(N)C(SCC(=O)OC)c1ccccc1OC.
What is the InChIKey of methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate?
The InChIKey is OGHVLCXPGCYRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-4-11(15)14(19-9-13(16)18-3)10-7-5-6-8-12(10)17-2/h5-8,11,14H,4,9,15H2,1-3H3.
What are the key properties of methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate?
methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate has a molecular weight of 283.39 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate is sourced from PubChem (CID 55021558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).